MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00064277

Type: Neutral
Formula: C₁₆H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)\C=C\1/N=C(OC/1=O)c1ccccc1

InChI:

InChI=1/C16H10ClNO2/c17-13-8-6-11(7-9-13)10-14-16(19)20-15(18-14)12-4-2-1-3-5-12/h1-10H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7978 kcal/mol

Physical Properties
Molecular Weight: 283.714 g/mol	logS: -5.7913	SlogP: 3.6845	Reactive groups: 0

Topological Properties
Globularity: 0.0160573	Sterimol/B1: 2.62412	Sterimol/B2: 2.74005	Sterimol/B3: 3.7116
Sterimol/B4: 3.78186	Sterimol/L: 17.4556

Surface and Volume Properties
Accessible surface: 497.622	Positive charged surface: 234.135	Negative charged surface: 263.486	Volume: 255.125
Hydrophobic surface: 432.46	Hydrophilic surface: 65.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.